============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 14 0.840 31.650 22.061 77.061 -99.200 -91.000 PHE 16 1.000 31.417 27.768 80.588 -99.200 -91.000 TYR 19 0.840 30.506 23.939 72.134 -99.200 -91.000 TRP 20 1.040 25.732 31.496 73.343 -99.200 -91.000 TRP6 20 1.020 23.913 32.196 72.006 -99.200 -91.000 HIS 22 0.900 20.000 28.288 75.555 -99.200 -91.000 TRP 23 1.040 21.220 27.672 83.726 -99.200 -91.000 TRP6 23 1.020 21.547 25.977 85.335 -99.200 -91.000 TRP 30 1.040 15.531 29.693 77.153 -99.200 -91.000 TRP6 30 1.020 15.733 32.004 76.691 -99.200 -91.000 TYR 39 0.840 18.688 36.669 83.149 -99.200 -91.000 PHE 43 1.000 11.040 31.270 84.588 -99.200 -91.000 TYR 55 0.840 28.306 27.830 90.364 -99.200 -91.000 TYR 66 0.840 14.249 24.813 88.526 -99.200 -91.000 TYR 67 0.840 15.895 18.367 82.961 -99.200 -91.000 TRP 72 1.040 27.428 24.727 66.448 -99.200 -91.000 TRP6 72 1.020 29.589 23.794 66.267 -99.200 -91.000 TYR 73 0.840 27.855 30.856 70.107 -99.200 -91.000 TYR 74 0.840 30.849 28.950 67.770 -99.200 -91.000 TYR 77 0.840 21.445 31.372 66.880 -99.200 -91.000 TYR 78 0.840 23.721 22.201 66.831 -99.200 -91.000 PHE 79 1.000 18.503 24.400 73.542 -99.200 -91.000 TYR 81 0.840 27.165 15.883 74.273 -99.200 -91.000 TRP 82 1.040 19.023 19.288 76.475 -99.200 -91.000 TRP6 82 1.020 17.113 20.168 77.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oarI1 PRO 14 HA 0.00 -0.03 0.22 -0.51 4.44 4.13 1oarI1 PRO 14 HB2 0.00 -0.03 0.00 -0.04 2.28 2.22 1oarI1 PRO 14 HB3 0.00 0.05 0.01 -0.04 2.02 2.04 1oarI1 PRO 14 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 1oarI1 PRO 14 HG3 0.01 0.00 0.02 -0.04 2.03 2.02 1oarI1 PRO 14 HD2 0.00 -0.01 0.05 -0.04 3.68 3.67 1oarI1 PRO 14 HD3 0.01 -0.01 0.01 -0.04 3.65 3.62 1oarI1 GLY 15 H -0.01 0.61 -0.02 -0.55 8.43 8.47 1oarI1 GLY 15 HA2 -0.01 0.02 0.32 -0.51 4.01 3.82 1oarI1 GLY 15 HA3 -0.01 0.12 0.61 -0.51 4.01 4.22 1oarI1 ALA 16 H -0.01 0.08 -0.58 -0.55 8.40 7.34 1oarI1 ALA 16 HA -0.02 0.12 0.52 -0.75 4.34 4.21 1oarI1 ALA 16 HB3 -0.01 0.01 0.00 -0.04 1.41 1.38 1oarI1 SER 17 H -0.03 0.19 0.19 -0.55 8.46 8.26 1oarI1 SER 17 HA -0.04 0.54 1.10 -0.75 4.49 5.33 1oarI1 SER 17 HB2 -0.04 -0.05 -0.03 -0.04 3.95 3.78 1oarI1 SER 17 HB3 -0.05 0.05 -0.07 -0.04 3.93 3.82 1oarI1 VAL 18 H -0.07 0.43 0.28 -0.55 8.24 8.34 1oarI1 VAL 18 HA -0.04 0.17 1.00 -0.75 4.13 4.50 1oarI1 VAL 18 HB -0.03 0.02 0.01 -0.04 2.12 2.09 1oarI1 VAL 18 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 1oarI1 VAL 18 HG23 -0.08 -0.00 -0.21 -0.04 0.95 0.62 1oarI1 LYS 19 H -0.04 0.20 0.07 -0.55 8.42 8.10 1oarI1 LYS 19 HA -0.09 0.19 0.83 -0.75 4.32 4.49 1oarI1 LYS 19 HB2 -0.07 -0.02 -0.03 -0.04 1.87 1.71 1oarI1 LYS 19 HB3 -0.03 -0.00 0.13 -0.04 1.79 1.85 1oarI1 LYS 19 HG2 0.06 0.07 -0.23 -0.04 1.46 1.32 1oarI1 LYS 19 HG3 -0.07 -0.01 -0.15 -0.04 1.46 1.18 1oarI1 LYS 19 HD2 -0.16 -0.02 -0.06 -0.04 1.69 1.41 1oarI1 LYS 19 HD3 -0.42 0.00 -0.11 -0.04 1.68 1.10 1oarI1 LYS 19 HE2 -0.11 0.01 -0.12 -0.04 2.99 2.74 1oarI1 LYS 19 HE3 -0.14 -0.01 -0.08 -0.04 2.99 2.72 1oarI1 LEU 20 H -0.15 0.61 0.17 -0.55 8.37 8.45 1oarI1 LEU 20 HA 0.03 0.05 0.53 -0.75 4.35 4.21 1oarI1 LEU 20 HB2 -0.26 0.01 0.07 -0.04 1.64 1.41 1oarI1 LEU 20 HB3 0.06 0.01 0.07 -0.04 1.64 1.73 1oarI1 LEU 20 HG -0.18 0.06 -0.01 -0.04 1.64 1.47 1oarI1 LEU 20 HD13 -0.32 0.00 -0.05 -0.04 0.93 0.53 1oarI1 LEU 20 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1oarI1 SER 21 H 0.11 0.11 0.17 -0.55 8.46 8.31 1oarI1 SER 21 HA -0.06 0.34 1.03 -0.75 4.49 5.05 1oarI1 SER 21 HB2 -0.20 -0.07 0.09 -0.04 3.95 3.73 1oarI1 SER 21 HB3 0.07 0.06 -0.06 -0.04 3.93 3.97 1oarI1 CYS 22 H -0.14 0.32 0.07 -0.55 8.50 8.20 1oarI1 CYS 22 HA 0.01 0.03 0.54 -0.75 4.58 4.41 1oarI1 CYS 22 HB2 -0.11 0.13 -0.12 -0.04 2.97 2.83 1oarI1 CYS 22 HB3 0.07 -0.04 -0.06 -0.04 2.97 2.90 1oarI1 LYS 23 H -0.02 0.15 0.14 -0.55 8.42 8.13 1oarI1 LYS 23 HA -0.10 0.23 1.10 -0.75 4.32 4.80 1oarI1 LYS 23 HB2 -0.03 -0.08 0.12 -0.04 1.87 1.83 1oarI1 LYS 23 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.73 1oarI1 LYS 23 HG2 -0.06 0.08 -0.04 -0.04 1.46 1.40 1oarI1 LYS 23 HG3 -0.09 0.04 0.03 -0.04 1.46 1.40 1oarI1 LYS 23 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 1oarI1 LYS 23 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 1oarI1 LYS 23 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1oarI1 LYS 23 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1oarI1 ALA 24 H -0.14 0.80 0.41 -0.55 8.40 8.92 1oarI1 ALA 24 HA 0.03 0.12 0.79 -0.75 4.34 4.52 1oarI1 ALA 24 HB3 -0.15 -0.02 -0.12 -0.04 1.41 1.08 1oarI1 SER 25 H 0.07 0.31 0.23 -0.55 8.46 8.52 1oarI1 SER 25 HA -0.07 0.08 1.04 -0.75 4.49 4.78 1oarI1 SER 25 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 1oarI1 SER 25 HB3 -0.04 0.17 -0.45 -0.04 3.93 3.57 1oarI1 GLY 26 H -0.01 0.16 0.23 -0.55 8.43 8.27 1oarI1 GLY 26 HA2 0.03 0.02 0.30 -0.51 4.01 3.86 1oarI1 GLY 26 HA3 0.04 0.18 0.71 -0.51 4.01 4.43 1oarI1 TYR 27 H -0.04 0.13 0.05 -0.55 8.29 7.88 1oarI1 TYR 27 HA 0.05 0.12 0.62 -0.75 4.56 4.60 1oarI1 TYR 27 HB2 0.10 -0.04 0.06 -0.04 3.06 3.14 1oarI1 TYR 27 HB3 -0.03 0.18 -0.80 -0.04 2.98 2.28 1oarI1 TYR 27 HD2 0.13 0.08 -0.41 -0.04 7.15 6.91 1oarI1 TYR 27 HE2 0.19 0.03 -0.17 -0.04 6.85 6.87 1oarI1 THR 28 H 0.37 0.22 0.11 -0.55 8.28 8.44 1oarI1 THR 28 HA 0.05 0.15 0.88 -0.75 4.39 4.72 1oarI1 THR 28 HB 0.17 0.03 0.24 -0.04 4.32 4.71 1oarI1 THR 28 HG23 0.09 -0.03 -0.04 -0.04 1.22 1.20 1oarI1 PHE 29 H 0.10 0.31 0.14 -0.55 8.34 8.34 1oarI1 PHE 29 HA 0.16 0.10 0.23 -0.75 4.62 4.35 1oarI1 PHE 29 HB2 -0.10 0.07 0.10 -0.04 3.15 3.18 1oarI1 PHE 29 HB3 0.03 -0.24 0.02 -0.04 3.06 2.83 1oarI1 PHE 29 HD2 0.05 -0.03 -0.10 -0.04 7.28 7.16 1oarI1 PHE 29 HE2 0.08 -0.00 -0.11 -0.04 7.38 7.31 1oarI1 PHE 29 HZ 0.08 0.02 -0.14 -0.04 7.32 7.24 1oarI1 THR 30 H 0.30 0.09 0.00 -0.55 8.28 8.12 1oarI1 THR 30 HA -0.14 0.23 0.77 -0.75 4.39 4.49 1oarI1 THR 30 HB 0.06 0.07 0.15 -0.04 4.32 4.56 1oarI1 THR 30 HG23 0.27 0.00 0.04 -0.04 1.22 1.49 1oarI1 SER 31 H 0.20 0.05 -0.75 -0.55 8.46 7.42 1oarI1 SER 31 HA 0.00 0.04 0.28 -0.75 4.49 4.06 1oarI1 SER 31 HB2 0.08 0.24 0.18 -0.04 3.95 4.42 1oarI1 SER 31 HB3 -0.53 -0.05 0.04 -0.04 3.93 3.35 1oarI1 TYR 32 H 0.33 0.48 -0.35 -0.55 8.29 8.20 1oarI1 TYR 32 HA 0.24 0.12 0.99 -0.75 4.56 5.15 1oarI1 TYR 32 HB2 0.31 -0.01 -0.01 -0.04 3.06 3.32 1oarI1 TYR 32 HB3 0.19 -0.05 0.04 -0.04 2.98 3.12 1oarI1 TYR 32 HD2 0.26 0.03 -0.16 -0.04 7.15 7.24 1oarI1 TYR 32 HE2 0.41 -0.06 -0.03 -0.04 6.85 7.13 1oarI1 TRP 33 H 0.48 0.41 0.32 -0.55 7.97 8.63 1oarI1 TRP 33 HA -0.05 0.21 0.69 -0.75 4.62 4.72 1oarI1 TRP 33 HB2 0.16 -0.01 0.16 -0.04 3.23 3.50 1oarI1 TRP 33 HB3 -0.09 -0.05 0.10 -0.04 3.23 3.14 1oarI1 TRP 33 HD1 -0.22 0.07 -0.15 -0.04 7.22 6.88 1oarI1 TRP 33 HE1 -0.78 0.02 -0.08 -0.04 10.20 9.32 1oarI1 TRP 33 HE3 0.11 -0.03 -0.11 -0.04 7.59 7.51 1oarI1 TRP 33 HZ2 -0.39 0.01 -0.07 -0.04 7.44 6.95 1oarI1 TRP 33 HZ3 -0.11 -0.02 -0.09 -0.04 7.13 6.87 1oarI1 TRP 33 HH2 -0.10 -0.01 -0.07 -0.04 7.19 6.97 1oarI1 MET 34 H 0.03 0.38 0.30 -0.55 8.47 8.64 1oarI1 MET 34 HA 0.13 0.11 0.72 -0.75 4.52 4.73 1oarI1 MET 34 HB2 0.13 0.07 -0.21 -0.04 2.15 2.10 1oarI1 MET 34 HB3 0.07 -0.01 0.10 -0.04 2.03 2.16 1oarI1 MET 34 HG2 0.04 -0.04 -0.09 -0.04 2.63 2.50 1oarI1 MET 34 HG3 -0.32 0.13 -0.14 -0.04 2.56 2.19 1oarI1 MET 34 HE3 0.20 -0.01 -0.14 -0.04 2.10 2.11 1oarI1 HIS 35 H 0.14 0.79 0.31 -0.55 8.41 9.10 1oarI1 HIS 35 HA 0.13 0.22 1.14 -0.75 4.63 5.37 1oarI1 HIS 35 HB2 0.18 0.03 0.08 -0.04 3.26 3.51 1oarI1 HIS 35 HB3 0.36 -0.02 0.09 -0.04 3.20 3.58 1oarI1 HIS 35 HD2 0.39 0.09 -0.21 -0.04 6.97 7.20 1oarI1 HIS 35 HE1 0.20 0.00 -0.13 -0.04 7.75 7.78 1oarI1 TRP 36 H 0.15 0.44 0.36 -0.55 7.97 8.37 1oarI1 TRP 36 HA -0.03 0.36 0.99 -0.75 4.62 5.19 1oarI1 TRP 36 HB2 -0.20 -0.06 0.10 -0.04 3.23 3.03 1oarI1 TRP 36 HB3 -0.09 0.02 0.01 -0.04 3.23 3.13 1oarI1 TRP 36 HD1 -0.13 -0.00 -0.31 -0.04 7.22 6.73 1oarI1 TRP 36 HE1 -0.02 0.00 -0.19 -0.04 10.20 9.95 1oarI1 TRP 36 HE3 0.03 0.05 -0.13 -0.04 7.59 7.50 1oarI1 TRP 36 HZ2 -0.04 -0.06 -0.52 -0.04 7.44 6.78 1oarI1 TRP 36 HZ3 0.01 -0.01 -0.27 -0.04 7.13 6.82 1oarI1 TRP 36 HH2 -0.04 0.14 -0.59 -0.04 7.19 6.65 1oarI1 VAL 37 H 0.17 0.51 0.32 -0.55 8.24 8.69 1oarI1 VAL 37 HA 0.09 0.24 1.20 -0.75 4.13 4.90 1oarI1 VAL 37 HB 0.17 -0.05 -0.02 -0.04 2.12 2.18 1oarI1 VAL 37 HG13 0.21 0.05 -0.19 -0.04 0.97 1.00 1oarI1 VAL 37 HG23 0.09 -0.02 -0.25 -0.04 0.95 0.73 1oarI1 LYS 38 H 0.07 0.76 0.37 -0.55 8.42 9.06 1oarI1 LYS 38 HA -0.14 0.25 1.01 -0.75 4.32 4.68 1oarI1 LYS 38 HB2 0.07 -0.02 -0.08 -0.04 1.87 1.79 1oarI1 LYS 38 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 1oarI1 LYS 38 HG2 0.00 -0.04 -0.38 -0.04 1.46 1.00 1oarI1 LYS 38 HG3 -0.39 0.08 -0.21 -0.04 1.46 0.89 1oarI1 LYS 38 HD2 0.34 0.03 -0.19 -0.04 1.69 1.83 1oarI1 LYS 38 HD3 0.39 -0.04 -0.13 -0.04 1.68 1.86 1oarI1 LYS 38 HE2 0.15 -0.04 -0.19 -0.04 2.99 2.87 1oarI1 LYS 38 HE3 0.14 0.04 -0.21 -0.04 2.99 2.93 1oarI1 GLN 39 H -0.05 0.79 0.30 -0.55 8.47 8.97 1oarI1 GLN 39 HA 0.08 0.16 1.03 -0.75 4.36 4.88 1oarI1 GLN 39 HB2 0.32 -0.03 -0.01 -0.04 2.15 2.38 1oarI1 GLN 39 HB3 0.26 -0.02 0.15 -0.04 2.02 2.37 1oarI1 GLN 39 HG2 0.09 -0.05 -0.20 -0.04 2.40 2.19 1oarI1 GLN 39 HG3 0.08 0.07 0.03 -0.04 2.39 2.53 1oarI1 GLN 39 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.91 1oarI1 GLN 39 HE22 0.02 0.04 -0.05 -0.04 7.69 7.65 1oarI1 ARG 40 H 0.04 0.31 0.23 -0.55 8.46 8.49 1oarI1 ARG 40 HA 0.01 0.20 0.80 -0.75 4.34 4.59 1oarI1 ARG 40 HB2 0.04 0.02 -0.08 -0.04 1.90 1.84 1oarI1 ARG 40 HB3 0.03 0.00 0.07 -0.04 1.80 1.86 1oarI1 ARG 40 HG2 0.00 0.08 0.11 -0.04 1.67 1.82 1oarI1 ARG 40 HG3 0.00 -0.03 -0.27 -0.04 1.67 1.33 1oarI1 ARG 40 HD2 0.04 -0.06 0.02 -0.04 3.22 3.17 1oarI1 ARG 40 HD3 0.04 0.13 0.03 -0.04 3.22 3.38 1oarI1 LEU 45 HA 0.09 0.00 0.32 -0.75 4.35 4.01 1oarI1 LEU 45 HB2 0.07 -0.02 -0.00 -0.04 1.64 1.65 1oarI1 LEU 45 HB3 0.14 -0.07 -0.09 -0.04 1.64 1.58 1oarI1 LEU 45 HG -0.01 0.01 0.01 -0.04 1.64 1.60 1oarI1 LEU 45 HD13 -0.04 -0.00 -0.07 -0.04 0.93 0.77 1oarI1 LEU 45 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 1oarI1 GLU 46 H 0.14 0.13 0.12 -0.55 8.60 8.45 1oarI1 GLU 46 HA 0.19 0.13 0.84 -0.75 4.29 4.69 1oarI1 GLU 46 HB2 0.14 0.19 -0.04 -0.04 2.09 2.33 1oarI1 GLU 46 HB3 0.12 -0.09 -0.06 -0.04 1.99 1.91 1oarI1 GLU 46 HG2 0.27 -0.05 0.04 -0.04 2.34 2.56 1oarI1 GLU 46 HG3 0.17 0.13 -0.03 -0.04 2.34 2.57 1oarI1 TRP 47 H 0.34 0.19 0.12 -0.55 7.97 8.08 1oarI1 TRP 47 HA 0.04 0.12 0.76 -0.75 4.62 4.78 1oarI1 TRP 47 HB2 0.10 0.01 0.06 -0.04 3.23 3.36 1oarI1 TRP 47 HB3 0.10 -0.01 0.11 -0.04 3.23 3.39 1oarI1 TRP 47 HD1 0.14 -0.00 -0.03 -0.04 7.22 7.28 1oarI1 TRP 47 HE1 0.93 -0.01 -0.10 -0.04 10.20 10.99 1oarI1 TRP 47 HE3 0.10 -0.03 -0.16 -0.04 7.59 7.46 1oarI1 TRP 47 HZ2 0.01 -0.00 -0.22 -0.04 7.44 7.19 1oarI1 TRP 47 HZ3 0.06 0.02 -0.31 -0.04 7.13 6.86 1oarI1 TRP 47 HH2 -0.05 -0.02 -0.23 -0.04 7.19 6.85 1oarI1 ILE 48 H -0.40 0.60 0.46 -0.55 8.25 8.36 1oarI1 ILE 48 HA -0.80 0.09 0.75 -0.75 4.18 3.46 1oarI1 ILE 48 HB -0.29 0.12 0.10 -0.04 1.89 1.78 1oarI1 ILE 48 HG12 -0.67 0.02 -0.09 -0.04 1.49 0.72 1oarI1 ILE 48 HG13 -2.07 -0.01 -0.15 -0.04 1.21 -1.06 1oarI1 ILE 48 HG23 -0.21 -0.01 -0.16 -0.04 0.93 0.51 1oarI1 ILE 48 HD13 -0.09 0.01 -0.21 -0.04 0.88 0.55 1oarI1 GLY 49 H -0.94 0.34 0.36 -0.55 8.43 7.65 1oarI1 GLY 49 HA2 -1.83 -0.00 0.40 -0.51 4.01 2.07 1oarI1 GLY 49 HA3 -0.78 0.12 0.61 -0.51 4.01 3.45 1oarI1 ARG 50 H -0.50 0.76 0.49 -0.55 8.46 8.65 1oarI1 ARG 50 HA -0.17 0.25 0.96 -0.75 4.34 4.62 1oarI1 ARG 50 HB2 -0.68 0.01 0.06 -0.04 1.90 1.25 1oarI1 ARG 50 HB3 0.06 -0.05 -0.14 -0.04 1.80 1.64 1oarI1 ARG 50 HG2 0.17 -0.03 -0.06 -0.04 1.67 1.71 1oarI1 ARG 50 HG3 -0.35 -0.14 -0.08 -0.04 1.67 1.05 1oarI1 ARG 50 HD2 -0.87 -0.01 -0.11 -0.04 3.22 2.19 1oarI1 ARG 50 HD3 -0.94 -0.01 -0.12 -0.04 3.22 2.11 1oarI1 ILE 51 H -0.26 0.47 0.40 -0.55 8.25 8.31 1oarI1 ILE 51 HA -0.33 0.24 1.08 -0.75 4.18 4.41 1oarI1 ILE 51 HB -0.13 -0.05 -0.19 -0.04 1.89 1.48 1oarI1 ILE 51 HG12 -0.08 -0.02 -0.22 -0.04 1.49 1.13 1oarI1 ILE 51 HG13 -0.13 0.27 -0.12 -0.04 1.21 1.19 1oarI1 ILE 51 HG23 0.05 0.02 -0.08 -0.04 0.93 0.88 1oarI1 ILE 51 HD13 0.01 0.00 -0.35 -0.04 0.88 0.50 1oarI1 ASP 52 H -0.24 1.08 0.47 -0.55 8.40 9.16 1oarI1 ASP 52 HA -0.16 0.10 0.63 -0.75 4.63 4.45 1oarI1 ASP 52 HB2 -0.30 -0.07 0.03 -0.04 2.71 2.33 1oarI1 ASP 52 HB3 -0.12 0.15 -0.18 -0.04 2.70 2.51 1oarI1 GLY 57 HA2 -0.07 -0.05 0.32 -0.51 4.01 3.70 1oarI1 GLY 57 HA3 -0.12 -0.03 0.21 -0.51 4.01 3.56 1oarI1 THR 58 H -0.10 0.19 0.19 -0.55 8.28 8.02 1oarI1 THR 58 HA -0.31 0.18 1.09 -0.75 4.39 4.60 1oarI1 THR 58 HB -0.43 0.12 0.13 -0.04 4.32 4.10 1oarI1 THR 58 HG23 -0.08 0.02 -0.26 -0.04 1.22 0.87 1oarI1 LYS 59 H -0.38 0.65 0.34 -0.55 8.42 8.47 1oarI1 LYS 59 HA -0.05 0.16 0.96 -0.75 4.32 4.63 1oarI1 LYS 59 HB2 -0.05 -0.06 0.08 -0.04 1.87 1.80 1oarI1 LYS 59 HB3 0.18 0.03 -0.01 -0.04 1.79 1.94 1oarI1 LYS 59 HG2 -0.10 0.11 -0.19 -0.04 1.46 1.24 1oarI1 LYS 59 HG3 -0.24 -0.01 -0.16 -0.04 1.46 1.01 1oarI1 LYS 59 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1oarI1 LYS 59 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1oarI1 LYS 59 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1oarI1 LYS 59 HE3 -0.10 -0.01 -0.07 -0.04 2.99 2.78 1oarI1 TYR 60 H 0.14 0.20 0.18 -0.55 8.29 8.26 1oarI1 TYR 60 HA -0.33 0.21 1.21 -0.75 4.56 4.90 1oarI1 TYR 60 HB2 -0.04 -0.05 -0.00 -0.04 3.06 2.93 1oarI1 TYR 60 HB3 -0.05 0.06 -0.07 -0.04 2.98 2.88 1oarI1 TYR 60 HD2 -0.09 0.02 -0.11 -0.04 7.15 6.93 1oarI1 TYR 60 HE2 -0.10 -0.03 -0.12 -0.04 6.85 6.55 1oarI1 ASN 61 H -0.07 0.76 0.30 -0.55 8.53 8.97 1oarI1 ASN 61 HA 0.31 0.08 0.63 -0.75 4.76 5.02 1oarI1 ASN 61 HB2 0.33 0.05 0.01 -0.04 2.88 3.23 1oarI1 ASN 61 HB3 0.23 0.14 0.31 -0.04 2.79 3.42 1oarI1 ASN 61 HD21 0.40 -0.02 0.01 -0.04 7.03 7.38 1oarI1 ASN 61 HD22 0.54 0.37 0.13 -0.04 7.74 8.74 1oarI1 GLU 62 H 0.17 0.21 0.19 -0.55 8.60 8.62 1oarI1 GLU 62 HA 0.07 0.06 0.31 -0.75 4.29 3.98 1oarI1 GLU 62 HB2 0.08 0.03 0.18 -0.04 2.09 2.34 1oarI1 GLU 62 HB3 0.08 0.02 0.07 -0.04 1.99 2.11 1oarI1 GLU 62 HG2 0.03 0.01 0.07 -0.04 2.34 2.42 1oarI1 GLU 62 HG3 0.02 0.02 0.21 -0.04 2.34 2.55 1oarI1 LYS 63 H 0.17 -0.00 -1.09 -0.55 8.42 6.94 1oarI1 LYS 63 HA -0.10 0.21 0.86 -0.75 4.32 4.54 1oarI1 LYS 63 HB2 -0.05 0.01 0.01 -0.04 1.87 1.80 1oarI1 LYS 63 HB3 0.12 -0.05 -0.00 -0.04 1.79 1.82 1oarI1 LYS 63 HG2 -1.36 0.02 -0.22 -0.04 1.46 -0.14 1oarI1 LYS 63 HG3 -0.72 0.02 0.05 -0.04 1.46 0.77 1oarI1 LYS 63 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.58 1oarI1 LYS 63 HD3 0.12 0.01 -0.05 -0.04 1.68 1.71 1oarI1 LYS 63 HE2 -0.26 0.01 0.01 -0.04 2.99 2.70 1oarI1 LYS 63 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1oarI1 PHE 64 H 0.20 0.73 0.22 -0.55 8.34 8.93 1oarI1 PHE 64 HA -0.01 0.24 0.91 -0.75 4.62 5.00 1oarI1 PHE 64 HB2 -0.00 0.15 0.21 -0.04 3.15 3.47 1oarI1 PHE 64 HB3 -0.00 -0.08 0.20 -0.04 3.06 3.14 1oarI1 PHE 64 HD2 0.04 -0.04 -0.02 -0.04 7.28 7.21 1oarI1 PHE 64 HE2 0.10 0.01 -0.11 -0.04 7.38 7.34 1oarI1 PHE 64 HZ 0.09 0.01 -0.13 -0.04 7.32 7.26 1oarI1 LYS 65 H 0.01 0.15 -0.07 -0.55 8.42 7.95 1oarI1 LYS 65 HA -0.37 0.10 0.47 -0.75 4.32 3.77 1oarI1 LYS 65 HB2 -0.04 -0.01 0.05 -0.04 1.87 1.82 1oarI1 LYS 65 HB3 -0.12 0.04 -0.05 -0.04 1.79 1.62 1oarI1 LYS 65 HG2 -0.42 0.04 0.04 -0.04 1.46 1.08 1oarI1 LYS 65 HG3 -0.05 -0.04 -0.07 -0.04 1.46 1.26 1oarI1 LYS 65 HD2 -0.09 0.01 -0.04 -0.04 1.69 1.53 1oarI1 LYS 65 HD3 -0.09 0.00 -0.01 -0.04 1.68 1.54 1oarI1 LYS 65 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 1oarI1 LYS 65 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1oarI1 SER 66 H -0.09 0.10 -0.21 -0.55 8.46 7.72 1oarI1 SER 66 HA -0.11 0.20 0.66 -0.75 4.49 4.49 1oarI1 SER 66 HB2 -0.08 -0.06 0.03 -0.04 3.95 3.80 1oarI1 SER 66 HB3 -0.07 0.04 0.12 -0.04 3.93 3.98 1oarI1 LYS 67 H -0.06 0.29 -0.67 -0.55 8.42 7.43 1oarI1 LYS 67 HA -0.04 0.20 0.75 -0.75 4.32 4.47 1oarI1 LYS 67 HB2 -0.05 0.07 -0.09 -0.04 1.87 1.75 1oarI1 LYS 67 HB3 0.02 -0.11 0.01 -0.04 1.79 1.67 1oarI1 LYS 67 HG2 0.15 -0.03 -0.05 -0.04 1.46 1.49 1oarI1 LYS 67 HG3 0.10 -0.00 -0.38 -0.04 1.46 1.14 1oarI1 LYS 67 HD2 0.05 -0.07 -0.06 -0.04 1.69 1.56 1oarI1 LYS 67 HD3 -0.01 0.07 0.04 -0.04 1.68 1.74 1oarI1 LYS 67 HE2 -0.04 0.05 0.04 -0.04 2.99 3.00 1oarI1 LYS 67 HE3 -0.04 -0.05 -0.03 -0.04 2.99 2.83 1oarI1 ALA 68 H 0.03 0.43 0.20 -0.55 8.40 8.51 1oarI1 ALA 68 HA -0.08 0.55 1.12 -0.75 4.34 5.18 1oarI1 ALA 68 HB3 -0.03 -0.04 0.01 -0.04 1.41 1.31 1oarI1 THR 69 H -0.13 0.27 0.15 -0.55 8.28 8.02 1oarI1 THR 69 HA 0.06 0.15 0.75 -0.75 4.39 4.60 1oarI1 THR 69 HB -0.07 -0.13 0.09 -0.04 4.32 4.17 1oarI1 THR 69 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 1oarI1 LEU 70 H 0.12 0.14 0.06 -0.55 8.37 8.14 1oarI1 LEU 70 HA -0.20 0.29 0.84 -0.75 4.35 4.53 1oarI1 LEU 70 HB2 -0.10 0.01 -0.09 -0.04 1.64 1.42 1oarI1 LEU 70 HB3 -0.07 0.07 0.05 -0.04 1.64 1.65 1oarI1 LEU 70 HG -0.20 -0.02 -0.03 -0.04 1.64 1.34 1oarI1 LEU 70 HD13 -0.26 0.02 -0.28 -0.04 0.93 0.37 1oarI1 LEU 70 HD23 -0.48 -0.03 -0.17 -0.04 0.89 0.17 1oarI1 THR 71 H 0.07 0.48 0.35 -0.55 8.28 8.63 1oarI1 THR 71 HA 0.06 0.17 0.60 -0.75 4.39 4.47 1oarI1 THR 71 HB 0.06 -0.03 0.13 -0.04 4.32 4.44 1oarI1 THR 71 HG23 0.00 0.05 -0.40 -0.04 1.22 0.83 1oarI1 VAL 72 H 0.14 0.29 0.06 -0.55 8.24 8.18 1oarI1 VAL 72 HA 0.28 0.19 0.72 -0.75 4.13 4.57 1oarI1 VAL 72 HB 0.18 0.01 -0.02 -0.04 2.12 2.24 1oarI1 VAL 72 HG13 0.51 0.00 0.02 -0.04 0.97 1.46 1oarI1 VAL 72 HG23 0.20 0.00 -0.30 -0.04 0.95 0.81 1oarI1 SER 77 HA -0.80 -0.08 0.26 -0.75 4.49 3.11 1oarI1 SER 77 HB2 -0.29 0.16 0.34 -0.04 3.95 4.13 1oarI1 SER 77 HB3 -0.50 -0.09 0.08 -0.04 3.93 3.37 1oarI1 THR 78 H -0.36 0.18 0.44 -0.55 8.28 8.00 1oarI1 THR 78 HA -0.21 0.20 1.01 -0.75 4.39 4.63 1oarI1 THR 78 HB -0.03 -0.03 -0.16 -0.04 4.32 4.06 1oarI1 THR 78 HG23 -0.37 0.02 -0.15 -0.04 1.22 0.68 1oarI1 ALA 79 H -0.08 0.50 0.28 -0.55 8.40 8.55 1oarI1 ALA 79 HA 0.20 0.14 0.90 -0.75 4.34 4.82 1oarI1 ALA 79 HB3 0.36 0.01 0.06 -0.04 1.41 1.81 1oarI1 TYR 80 H 0.27 0.39 0.14 -0.55 8.29 8.53 1oarI1 TYR 80 HA 0.07 0.31 0.85 -0.75 4.56 5.03 1oarI1 TYR 80 HB2 -0.01 -0.09 -0.12 -0.04 3.06 2.80 1oarI1 TYR 80 HB3 -0.07 0.02 -0.09 -0.04 2.98 2.80 1oarI1 TYR 80 HD2 0.02 0.03 -0.31 -0.04 7.15 6.85 1oarI1 TYR 80 HE2 0.02 -0.00 -0.17 -0.04 6.85 6.65 1oarI1 MET 81 H -0.24 0.66 0.11 -0.55 8.47 8.45 1oarI1 MET 81 HA -0.50 0.18 0.73 -0.75 4.52 4.17 1oarI1 MET 81 HB2 -2.62 0.02 -0.25 -0.04 2.15 -0.74 1oarI1 MET 81 HB3 -1.45 -0.03 0.00 -0.04 2.03 0.50 1oarI1 MET 81 HG2 -0.55 0.07 -0.33 -0.04 2.63 1.78 1oarI1 MET 81 HG3 -0.87 -0.03 -0.14 -0.04 2.56 1.48 1oarI1 MET 81 HE3 -0.63 0.01 -0.16 -0.04 2.10 1.27 1oarI1 GLN 82 H -0.20 0.58 0.16 -0.55 8.47 8.47 1oarI1 GLN 82 HA -0.15 0.23 0.87 -0.75 4.36 4.56 1oarI1 GLN 82 HB2 -0.10 -0.01 0.01 -0.04 2.15 2.01 1oarI1 GLN 82 HB3 -0.10 0.00 0.06 -0.04 2.02 1.94 1oarI1 GLN 82 HG2 -0.09 0.02 -0.37 -0.04 2.40 1.92 1oarI1 GLN 82 HG3 -0.08 -0.05 -0.25 -0.04 2.39 1.97 1oarI1 GLN 82 HE21 -0.06 -0.00 -0.13 -0.04 6.97 6.74 1oarI1 GLN 82 HE22 -0.07 0.01 -0.23 -0.04 7.69 7.36 1oarI1 LEU 83 H -0.13 0.44 0.27 -0.55 8.37 8.40 1oarI1 LEU 83 HA -0.10 0.37 1.05 -0.75 4.35 4.92 1oarI1 LEU 83 HB2 -0.14 -0.08 0.25 -0.04 1.64 1.63 1oarI1 LEU 83 HB3 -0.08 0.05 0.04 -0.04 1.64 1.61 1oarI1 LEU 83 HG -0.28 -0.04 -0.32 -0.04 1.64 0.96 1oarI1 LEU 83 HD13 -0.51 -0.00 -0.03 -0.04 0.93 0.34 1oarI1 LEU 83 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.72 1oarI1 SER 84 H -0.06 0.61 0.16 -0.55 8.46 8.63 1oarI1 SER 84 HA -0.05 0.05 0.76 -0.75 4.49 4.50 1oarI1 SER 84 HB2 -0.04 0.03 -0.10 -0.04 3.95 3.80 1oarI1 SER 84 HB3 -0.05 -0.06 -0.02 -0.04 3.93 3.75 1oarI1 SER 85 H -0.03 0.12 0.02 -0.55 8.46 8.02 1oarI1 SER 85 HA -0.02 0.03 0.31 -0.75 4.49 4.06 1oarI1 SER 85 HB2 -0.03 0.04 0.26 -0.04 3.95 4.18 1oarI1 SER 85 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.94 1oarI1 LEU 86 H -0.02 0.39 -0.27 -0.55 8.37 7.93 1oarI1 LEU 86 HA 0.00 0.21 0.23 -0.75 4.35 4.04 1oarI1 LEU 86 HB2 -0.01 -0.12 0.04 -0.04 1.64 1.51 1oarI1 LEU 86 HB3 0.01 -0.00 0.02 -0.04 1.64 1.62 1oarI1 LEU 86 HG -0.02 0.11 -0.16 -0.04 1.64 1.52 1oarI1 LEU 86 HD13 -0.02 0.01 -0.23 -0.04 0.93 0.65 1oarI1 LEU 86 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1oarI1 ASP 90 HA 0.23 -0.01 0.09 -0.75 4.63 4.18 1oarI1 ASP 90 HB2 0.07 -0.09 0.31 -0.04 2.71 2.96 1oarI1 ASP 90 HB3 0.10 -0.01 0.14 -0.04 2.70 2.90 1oarI1 SER 91 H 0.09 0.26 0.07 -0.55 8.46 8.34 1oarI1 SER 91 HA 0.13 0.00 0.87 -0.75 4.49 4.74 1oarI1 SER 91 HB2 0.05 -0.02 0.18 -0.04 3.95 4.11 1oarI1 SER 91 HB3 0.05 0.06 0.04 -0.04 3.93 4.04 1oarI1 ALA 92 H 0.12 0.24 0.24 -0.55 8.40 8.45 1oarI1 ALA 92 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 1oarI1 ALA 92 HB3 -0.13 0.19 0.02 -0.04 1.41 1.45 1oarI1 VAL 93 H -0.11 0.41 0.32 -0.55 8.24 8.31 1oarI1 VAL 93 HA -0.10 0.35 0.86 -0.75 4.13 4.50 1oarI1 VAL 93 HB -0.08 -0.07 0.06 -0.04 2.12 1.99 1oarI1 VAL 93 HG13 -0.21 -0.04 -0.08 -0.04 0.97 0.61 1oarI1 VAL 93 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 1oarI1 TYR 94 H -0.02 0.53 0.50 -0.55 8.29 8.75 1oarI1 TYR 94 HA 0.10 0.30 1.19 -0.75 4.56 5.39 1oarI1 TYR 94 HB2 0.08 -0.05 0.14 -0.04 3.06 3.19 1oarI1 TYR 94 HB3 0.23 0.01 -0.00 -0.04 2.98 3.17 1oarI1 TYR 94 HD2 0.06 0.03 -0.08 -0.04 7.15 7.11 1oarI1 TYR 94 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.74 1oarI1 TYR 95 H 0.36 0.55 0.34 -0.55 8.29 8.99 1oarI1 TYR 95 HA 0.07 0.12 1.01 -0.75 4.56 5.02 1oarI1 TYR 95 HB2 0.08 -0.05 -0.02 -0.04 3.06 3.04 1oarI1 TYR 95 HB3 0.06 -0.01 -0.04 -0.04 2.98 2.95 1oarI1 TYR 95 HD2 0.21 0.21 -0.18 -0.04 7.15 7.35 1oarI1 TYR 95 HE2 0.09 0.09 -0.12 -0.04 6.85 6.87 1oarI1 CYS 96 H -0.14 0.13 0.21 -0.55 8.50 8.16 1oarI1 CYS 96 HA -0.92 0.42 1.02 -0.75 4.58 4.35 1oarI1 CYS 96 HB2 -1.15 0.09 0.02 -0.04 2.97 1.89 1oarI1 CYS 96 HB3 -1.72 0.04 -0.09 -0.04 2.97 1.16 1oarI1 ALA 97 H -0.49 0.41 0.14 -0.55 8.40 7.92 1oarI1 ALA 97 HA -0.37 0.23 1.04 -0.75 4.34 4.49 1oarI1 ALA 97 HB3 -1.50 -0.00 -0.07 -0.04 1.41 -0.20 1oarI1 ARG 98 H 0.02 0.35 0.21 -0.55 8.46 8.49 1oarI1 ARG 98 HA 0.22 0.24 0.67 -0.75 4.34 4.72 1oarI1 ARG 98 HB2 0.13 0.17 0.10 -0.04 1.90 2.26 1oarI1 ARG 98 HB3 0.05 -0.02 0.08 -0.04 1.80 1.87 1oarI1 ARG 98 HG2 0.06 -0.08 0.12 -0.04 1.67 1.74 1oarI1 ARG 98 HG3 0.04 -0.04 -0.27 -0.04 1.67 1.37 1oarI1 ARG 98 HD2 -0.87 0.05 -0.09 -0.04 3.22 2.27 1oarI1 ARG 98 HD3 -0.65 0.02 -0.05 -0.04 3.22 2.50 1oarI1 MET 99 H 0.38 0.37 0.08 -0.55 8.47 8.75 1oarI1 MET 99 HA 0.16 0.28 0.98 -0.75 4.52 5.18 1oarI1 MET 99 HB2 0.26 0.02 -0.25 -0.04 2.15 2.14 1oarI1 MET 99 HB3 0.63 -0.09 -0.03 -0.04 2.03 2.50 1oarI1 MET 99 HG2 0.08 -0.01 -0.49 -0.04 2.63 2.17 1oarI1 MET 99 HG3 -0.12 0.12 -0.20 -0.04 2.56 2.32 1oarI1 MET 99 HE3 -1.10 0.01 -0.30 -0.04 2.10 0.67 1oarI1 TRP 100 H 0.01 0.49 0.22 -0.55 7.97 8.14 1oarI1 TRP 100 HA -0.01 0.08 0.77 -0.75 4.62 4.72 1oarI1 TRP 100 HB2 0.02 -0.00 0.08 -0.04 3.23 3.28 1oarI1 TRP 100 HB3 -1.10 0.06 0.17 -0.04 3.23 2.33 1oarI1 TRP 100 HD1 -0.47 0.08 -0.45 -0.04 7.22 6.33 1oarI1 TRP 100 HE1 -0.05 0.30 -0.10 -0.04 10.20 10.30 1oarI1 TRP 100 HE3 0.35 -0.01 0.01 -0.04 7.59 7.90 1oarI1 TRP 100 HZ2 -0.08 0.06 0.03 -0.04 7.44 7.41 1oarI1 TRP 100 HZ3 -0.03 -0.01 0.01 -0.04 7.13 7.06 1oarI1 TRP 100 HH2 -0.14 -0.01 0.01 -0.04 7.19 7.02 1oarI1 TYR 101 H -0.96 0.17 0.23 -0.55 8.29 7.18 1oarI1 TYR 101 HA -0.52 0.59 1.12 -0.75 4.56 4.99 1oarI1 TYR 101 HB2 -0.85 -0.04 0.14 -0.04 3.06 2.27 1oarI1 TYR 101 HB3 -1.21 -0.02 -0.07 -0.04 2.98 1.64 1oarI1 TYR 101 HD2 -0.92 0.03 0.01 -0.04 7.15 6.23 1oarI1 TYR 101 HE2 -0.52 -0.01 -0.05 -0.04 6.85 6.22 1oarI1 TYR 102 H -1.11 0.07 -0.02 -0.55 8.29 6.69 1oarI1 TYR 102 HA -0.54 0.11 0.66 -0.75 4.56 4.03 1oarI1 TYR 102 HB2 -1.23 0.00 0.21 -0.04 3.06 2.00 1oarI1 TYR 102 HB3 -0.52 0.03 0.09 -0.04 2.98 2.54 1oarI1 TYR 102 HD2 -1.27 -0.11 0.12 -0.04 7.15 5.84 1oarI1 TYR 102 HE2 -0.96 0.09 0.13 -0.04 6.85 6.07 1oarI1 GLY 103 H -0.26 0.33 0.22 -0.55 8.43 8.17 1oarI1 GLY 103 HA2 -0.08 -0.01 0.31 -0.51 4.01 3.73 1oarI1 GLY 103 HA3 0.03 0.13 0.64 -0.51 4.01 4.29 1oarI1 THR 104 H -0.29 0.26 -0.42 -0.55 8.28 7.27 1oarI1 THR 104 HA -0.20 0.02 0.26 -0.75 4.39 3.71 1oarI1 THR 104 HB 0.06 0.32 0.03 -0.04 4.32 4.68 1oarI1 THR 104 HG23 0.28 -0.00 -0.44 -0.04 1.22 1.02 1oarI1 TYR 105 H 0.07 0.18 0.07 -0.55 8.29 8.06 1oarI1 TYR 105 HA -0.10 0.37 1.07 -0.75 4.56 5.14 1oarI1 TYR 105 HB2 -0.02 -0.02 0.13 -0.04 3.06 3.11 1oarI1 TYR 105 HB3 -0.05 0.00 -0.03 -0.04 2.98 2.86 1oarI1 TYR 105 HD2 -0.12 0.01 -0.04 -0.04 7.15 6.96 1oarI1 TYR 105 HE2 -0.11 0.01 -0.04 -0.04 6.85 6.66 1oarI1 TYR 106 H -0.22 0.53 0.19 -0.55 8.29 8.23 1oarI1 TYR 106 HA -0.06 0.10 0.70 -0.75 4.56 4.55 1oarI1 TYR 106 HB2 0.03 0.07 0.06 -0.04 3.06 3.18 1oarI1 TYR 106 HB3 0.01 0.02 -0.21 -0.04 2.98 2.75 1oarI1 TYR 106 HD2 0.01 0.08 -0.49 -0.04 7.15 6.70 1oarI1 TYR 106 HE2 -0.32 -0.02 -0.14 -0.04 6.85 6.33 1oarI1 PHE 107 H 0.33 0.13 0.14 -0.55 8.34 8.39 1oarI1 PHE 107 HA 0.21 0.26 0.82 -0.75 4.62 5.15 1oarI1 PHE 107 HB2 0.39 -0.01 -0.00 -0.04 3.15 3.48 1oarI1 PHE 107 HB3 0.42 0.05 -0.09 -0.04 3.06 3.40 1oarI1 PHE 107 HD2 0.06 0.08 -0.16 -0.04 7.28 7.21 1oarI1 PHE 107 HE2 -0.46 -0.00 -0.12 -0.04 7.38 6.75 1oarI1 PHE 107 HZ -0.49 -0.02 -0.12 -0.04 7.32 6.65 1oarI1 ASP 108 H 0.37 0.36 0.13 -0.55 8.40 8.71 1oarI1 ASP 108 HA 0.19 0.28 0.95 -0.75 4.63 5.29 1oarI1 ASP 108 HB2 -0.05 0.01 0.01 -0.04 2.71 2.64 1oarI1 ASP 108 HB3 0.22 0.08 -0.06 -0.04 2.70 2.90 1oarI1 TYR 109 H 0.29 0.08 0.15 -0.55 8.29 8.26 1oarI1 TYR 109 HA 0.15 0.12 0.69 -0.75 4.56 4.76 1oarI1 TYR 109 HB2 -0.05 -0.06 0.15 -0.04 3.06 3.06 1oarI1 TYR 109 HB3 0.03 0.09 0.04 -0.04 2.98 3.11 1oarI1 TYR 109 HD2 -0.02 -0.01 0.06 -0.04 7.15 7.14 1oarI1 TYR 109 HE2 -0.02 0.01 0.01 -0.04 6.85 6.80 1oarI1 TRP 110 H 0.34 0.20 0.24 -0.55 7.97 8.20 1oarI1 TRP 110 HA 0.03 0.14 1.01 -0.75 4.62 5.05 1oarI1 TRP 110 HB2 -0.04 -0.01 0.05 -0.04 3.23 3.19 1oarI1 TRP 110 HB3 -0.05 0.13 -0.04 -0.04 3.23 3.23 1oarI1 TRP 110 HD1 -0.01 0.19 -0.55 -0.04 7.22 6.81 1oarI1 TRP 110 HE1 -0.17 -0.05 -0.17 -0.04 10.20 9.77 1oarI1 TRP 110 HE3 -0.37 0.09 -0.09 -0.04 7.59 7.18 1oarI1 TRP 110 HZ2 -0.67 -0.01 -0.11 -0.04 7.44 6.61 1oarI1 TRP 110 HZ3 -0.48 -0.01 -0.12 -0.04 7.13 6.48 1oarI1 TRP 110 HH2 -0.27 -0.01 -0.12 -0.04 7.19 6.75 1oarI1 GLY 111 H 0.10 0.27 0.24 -0.55 8.43 8.49 1oarI1 GLY 111 HA2 0.13 0.10 0.69 -0.51 4.01 4.41 1oarI1 GLY 111 HA3 0.08 -0.05 0.46 -0.51 4.01 3.99 1oarI1 GLN 112 H 0.13 0.13 0.22 -0.55 8.47 8.41 1oarI1 GLN 112 HA 0.21 0.08 0.42 -0.75 4.36 4.31 1oarI1 GLN 112 HB2 0.09 -0.00 0.14 -0.04 2.15 2.34 1oarI1 GLN 112 HB3 0.09 -0.03 0.20 -0.04 2.02 2.24 1oarI1 GLN 112 HG2 0.05 0.32 -0.21 -0.04 2.40 2.52 1oarI1 GLN 112 HG3 0.05 -0.03 0.01 -0.04 2.39 2.37 1oarI1 GLN 112 HE21 0.04 -0.06 0.07 -0.04 6.97 6.98 1oarI1 GLN 112 HE22 0.04 0.26 0.08 -0.04 7.69 8.03 1oarI1 GLY 113 H 0.07 -0.08 -0.19 -0.55 8.43 7.69 1oarI1 GLY 113 HA2 -0.35 0.23 0.36 -0.51 4.01 3.74 1oarI1 GLY 113 HA3 -0.62 0.15 0.69 -0.51 4.01 3.72 1oarI1 THR 114 H -0.14 0.23 0.38 -0.55 8.28 8.20 1oarI1 THR 114 HA 0.02 0.15 0.87 -0.75 4.39 4.68 1oarI1 THR 114 HB 0.15 0.00 0.13 -0.04 4.32 4.57 1oarI1 THR 114 HG23 0.08 -0.01 -0.13 -0.04 1.22 1.13 1oarI1 THR 115 H 0.04 0.17 0.16 -0.55 8.28 8.10 1oarI1 THR 115 HA 0.04 0.23 0.92 -0.75 4.39 4.82 1oarI1 THR 115 HB 0.03 -0.01 0.09 -0.04 4.32 4.38 1oarI1 THR 115 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 1oarI1 LEU 116 H 0.11 0.46 0.13 -0.55 8.37 8.52 1oarI1 LEU 116 HA 0.07 0.19 0.62 -0.75 4.35 4.47 1oarI1 LEU 116 HB2 0.07 0.00 0.02 -0.04 1.64 1.69 1oarI1 LEU 116 HB3 0.25 0.05 -0.07 -0.04 1.64 1.82 1oarI1 LEU 116 HG 0.23 -0.06 0.31 -0.04 1.64 2.08 1oarI1 LEU 116 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.91 1oarI1 LEU 116 HD23 0.06 0.01 0.05 -0.04 0.89 0.97